Information card for entry 2200607

Structure parameters

• Common name: 2,6DMP
• Chemical name: 2,6-dimethylpyrazine
• Formula: C6 H8 N2
• Calculated formula: C6 H8 N2
• SMILES: n1cc(nc(c1)C)C
• Title of publication: 2,6-Dimethylpyrazine at 5K: a neutron-diffraction study
• Authors of publication: Kaiser-Morris, Erika; Nicolaï, Beatrice; Cousson, Alain; Paulus, Werner; Fillaux, Francois
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1116 - o1117
• a: 7.287 ± 0.007 Å
• b: 10.725 ± 0.009 Å
• c: 7.452 ± 0.008 Å
• α: 90°
• β: 90.37 ± 0.09°
• γ: 90°
• Cell volume: 582.4 ± 1 ų
• Cell temperature: 5 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections included in the refinement: 0.016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8308 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes